高效可见光催化剂的模拟和设计-金红石二氧化钛表面相的水溶液界面预测

二氧化钛新表面相的带隙减小，能够促进可见光吸收，是潜在的高效可见光催化剂。明确二氧化钛的表面结构是催化剂模拟和设计的基础，明确水/二氧化钛的界面结构是研究光催化反应机理的前提条件。本课题将首先研究金红石TiO2(011)的表面重构，阐明重构机理。随后研究晶面、氧空位、钛间隙原子和表面重构等因素对水/二氧化钛界面结构的影响，阐明它们和二氧化钛表面酸度（即零电点在酸性溶液中）的关系。

The decrease of band gaps of new TiO2 surface phases could enhance visible-light absorption, and thus they probably are high efficiency visible-light catalysts. Detailed structures of surface phases are the key for simulating and designing catalysts. On the other hand, the interfaces of water/TiO2 must be clarified firstly in order to investigate mechanisms of photocatalytic reactions. For these reasons, we will investigate reconstructions of rutile TiO2(011) at first, and also clarify reconstruction mechanisms. And then, the effects of crystal face, oxygen vacancy, Ti interstitial and surface reconstruction on water/TiO2 interface will be investigated, respectively. In this way, we could clarify their relations to a well-known experimental result that the point of zero charge of TiO2 is in acid solution (i.e., pHZPC~5.5).